Details of the Drug

General Information of Drug (ID: DMCOMLS)

Drug Name

APY29

Synonyms

1216665-49-4; APY 29; APY-29; N~2~-1h-Benzimidazol-5-Yl-N~4~-(3-Cyclopropyl-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine; N2-1H-Benzimidazol-6-yl-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine; N2-(1H-benzo[d]imidazol-6-yl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine; (E)-N-(6-((5-cyclopropyl-1H-pyrazol-3-yl)imino)-1,6-dihydropyrimidin-2-yl)-1H-benzo[d]imidazol-6-amine; APY 29;APY-29; CHEMBL1231018; SCHEMBL12045464; SCHEMBL20438003; SCHEMBL21067744; EX-A305; BCP09071; MFCD28023582; s6623; ZINC40163635; AKOS024458384; DB07382; 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine; NCGC00379217-02; NCGC00379217-03; AK547105; BS-14553; DA-47145; HY-17537; QC-11386; AB0098417; FT-0700119; J3.589.967G; Q27096602; 2,4-Pyrimidinediamine, N2-1H-benzimidazol-6-yl-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

332.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C17H16N8
IUPAC Name: 2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
Canonical SMILES: C1CC1C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC5=C(C=C4)N=CN5
InChI: InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
InChIKey: WJNBSTLIALIIEW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 42627755
DrugBank ID: DB07382
TTD ID: D1BCW8

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endoplasmic reticulum to nucleus signaling 1 (ERN1)	TTOJ9QL	ERN1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Allosteric inhibition of the IRE1alpha RNase preserves cell viability and function during endoplasmic reticulum stress. Cell. 2014 Jul 31;158(3):534-48.
2	Quercetin ameliorates HFD-induced NAFLD by promoting hepatic VLDL assembly and lipophagy via the IRE1a/XBP1s pathway. Food Chem Toxicol. 2018 Apr;114:52-60.